6-[(2Z)-2-[[(7E)-7-[[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid

C38H43N2O4S2+ — CID 162075235

IUPAC6-[(2Z)-2-[[(7E)-7-[[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid
SMILESO=C(O)CCCCCN1/C(=C/C2=CC3=C/C(=C/c4sc5ccccc5[n+]4CCCCCC(=O)O)CCC3CC2)Sc2ccccc21
InChIInChI=1S/C38H42N2O4S2/c41-37(42)15-3-1-9-21-39-31-11-5-7-13-33(31)45-35(39)25-27-17-19-29-20-18-28(24-30(29)23-27)26-36-40(22-10-2-4-16-38(43)44)32-12-6-8-14-34(32)46-36/h5-8,11-14,23-26,29H,1-4,9-10,15-22H2,(H-,41,42,43,44)/p+1
InChIKeyJRHAKMKXEUENCC-UHFFFAOYSA-O
MW655.91 g/mol
LogP9.37
Rot. Bonds14

About 6-[(2Z)-2-[[(7E)-7-[[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid

6-[(2Z)-2-[[(7E)-7-[[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid (PubChem CID 162075235) has the molecular formula C38H43N2O4S2+ and a molecular weight of 655.91 g/mol. Its IUPAC name is 6-[(2Z)-2-[[(7E)-7-[[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2Z)-2-[[(7E)-7-[[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid
PubChem CID162075235
Molecular FormulaC38H43N2O4S2+
Molecular Weight655.91 g/mol
Exact Mass655.27
IUPAC Name6-[(2Z)-2-[[(7E)-7-[[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid
SMILESO=C(O)CCCCCN1/C(=C/C2=CC3=C/C(=C/c4sc5ccccc5[n+]4CCCCCC(=O)O)CCC3CC2)Sc2ccccc21
InChIInChI=1S/C38H42N2O4S2/c41-37(42)15-3-1-9-21-39-31-11-5-7-13-33(31)45-35(39)25-27-17-19-29-20-18-28(24-30(29)23-27)26-36-40(22-10-2-4-16-38(43)44)32-12-6-8-14-34(32)46-36/h5-8,11-14,23-26,29H,1-4,9-10,15-22H2,(H-,41,42,43,44)/p+1
InChIKeyJRHAKMKXEUENCC-UHFFFAOYSA-O
XLogP9.37
TPSA81.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.91
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-[2-[(E)-[7-[(Z)-[3-(6-hydroperoxyhexyl)-1,3-benzothiazol-2-ylidene]methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoic acid
CID 59907421
6-[2-[(E)-[7-[(Z)-[3-(6-oxidooxyhexyl)-1,3-benzothiazol-2-ylidene]methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]hexanoic acid
CID 59907420
3-ethyl-2-[[7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazole
CID 15962888
(2Z)-3-hexadec-8-enyl-2-[[(7E)-7-[(3-hexadec-8-enyl-6-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole
CID 58618481
6-[2-[7-[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid
CID 23640126
4-[2-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 58783071
4-[2-[[5,5-dimethyl-3-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 59086657
(2Z)-3-heptyl-2-[(3-heptyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole
CID 22090098
8-[2-[(1E,3E,5E,7Z)-7-[3-(7-carboxyheptyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]octanoate
CID 23637632
2-[2-[(E)-(7-ethenyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid
CID 22943166
3-[2-[[5,5-dimethyl-3-[(3-pentyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 74764963
2-[2-[2-[[7-[[3-[2-(carboxymethylsulfonyl)ethyl]-6-phenylsulfanyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-thiophen-2-yl-1,3-benzothiazol-3-yl]ethylsulfonyl]acetic acid
CID 72591240

Frequently Asked Questions

What is the IUPAC name of 6-[(2Z)-2-[[(7E)-7-[[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid?
The IUPAC name of 6-[(2Z)-2-[[(7E)-7-[[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid (CID 162075235) is 6-[(2Z)-2-[[(7E)-7-[[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid.
What is the SMILES notation for 6-[(2Z)-2-[[(7E)-7-[[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid?
The canonical SMILES for 6-[(2Z)-2-[[(7E)-7-[[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid is O=C(O)CCCCCN1/C(=C/C2=CC3=C/C(=C/c4sc5ccccc5[n+]4CCCCCC(=O)O)CCC3CC2)Sc2ccccc21.
What is the InChIKey of 6-[(2Z)-2-[[(7E)-7-[[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid?
The InChIKey is JRHAKMKXEUENCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H42N2O4S2/c41-37(42)15-3-1-9-21-39-31-11-5-7-13-33(31)45-35(39)25-27-17-19-29-20-18-28(24-30(29)23-27)26-36-40(22-10-2-4-16-38(43)44)32-12-6-8-14-34(32)46-36/h5-8,11-14,23-26,29H,1-4,9-10,15-22H2,(H-,41,42,43,44)/p+1.
What are the key properties of 6-[(2Z)-2-[[(7E)-7-[[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid?
6-[(2Z)-2-[[(7E)-7-[[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid has a molecular weight of 655.91 g/mol, XLogP of 9.37, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2Z)-2-[[(7E)-7-[[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid is sourced from PubChem (CID 162075235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).